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MassBank Record: MSBNK-RIKEN-PR020170

Gibberellin A53; LC-ESI-QQ; MS2; CE:40.0 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR020170
RECORD_TITLE: Gibberellin A53; LC-ESI-QQ; MS2; CE:40.0 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Gibberellin A53
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H28O5
CH$EXACT_MASS: 348.19367
CH$SMILES: OC(=O)C(C)(C4)C([H])(C(C(O)=O)1)C(C)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C(=C)2)1
CH$IUPAC: InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1
CH$LINK: CAS 51576-08-0
CH$LINK: CHEBI 27433
CH$LINK: KEGG C06094
CH$LINK: NIKKAJI J4.770H
CH$LINK: PUBCHEM SID:8360 CID:440914
CH$LINK: INCHIKEY CZEMYYICWZPENF-VOLTXKGXSA-N
CH$LINK: COMPTOX DTXSID20331540

AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 565 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.2 sec/scan (m/z=50-500)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 140 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.1 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 50 mm (Waters, Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0.1/99.9 at 0 min, 9.0/91.0 at 2 min, 12.5/87.5 at 7 min, 30/70 at 10 min, 50/50 at 12 min, 50/50 at 13 min, 99.9/0.1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.25 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.77 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 348
MS$FOCUSED_ION: PRECURSOR_M/Z 347
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-0002-0219000000-be51fc5cc48be52b591d
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  71.084 5556 12
  121.263 15020 32
  144.664 15320 33
  172.569 11450 24
  188.474 46620 100
  189.037 190200 407
  189.620 9457 20
  215.532 4580 10
  216.834 7426 16
  233.051 69400 148
  239.292 9295 20
  266.821 8659 19
  284.762 25940 55
  285.569 7498 16
  302.477 29550 63
  303.334 164000 351
  311.326 12890 28
  328.287 5010 11
  329.073 237600 508
  329.758 17810 38
  346.511 135000 289
  347.228 467200 999
  347.855 9025 19
//

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